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DOE OSTI2020

Materials Data on Tl8Ge5O14 by Materials Project

Tl8Ge5O14 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Tl–O bond distances ranging from 2.56–3.36 Å. In the second Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Tl–O bond distances ranging from 2.56–3.36 Å. In the third Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to three O2- atoms. All Tl–O bond lengths are 2.59 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Tl–O bond distances ranging from 2.56–3.37 Å. There are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There is two shorter (1.76 Å) and two longer (1.81 Å) Ge–O bond length. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There is one shorter (1.74 Å) and three longer (1.79 Å) Ge–O bond length. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There is two shorter (1.76 Å) and two longer (1.81 Å) Ge–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Tl1+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tl1+ and two Ge4+ atoms. In the third O2- site, O2- is bonded in a distorted tetrahedral geometry to three Tl1+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tl1+ and two Ge4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tl1+ and two Ge4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Tl1+ and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Tl1+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Tl2Ge2O7 by Materials Project

Tl2Ge2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Tl3+ is bonded to eight O2- atoms to form distorted TlO8 hexagonal bipyramids that share edges with six equivalent TlO8 hexagonal bipyramids and edges with six equivalent GeO6 octahedra. There are two shorter (2.18 Å) and six longer (2.51 Å) Tl–O bond lengths. Ge4+ is bonded to six equivalent O2- atoms to form GeO6 octahedra that share corners with six equivalent GeO6 octahedra and edges with six equivalent TlO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 46°. All Ge–O bond lengths are 1.93 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Tl3+ atoms to form corner-sharing OTl4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tl3+ and two equivalent Ge4+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on TlGeO3 by Materials Project

TlGeO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Tl3+ is bonded to twelve equivalent O2- atoms to form TlO12 cuboctahedra that share corners with twelve equivalent TlO12 cuboctahedra, faces with six equivalent TlO12 cuboctahedra, and faces with eight equivalent GeO6 octahedra. All Tl–O bond lengths are 2.73 Å. Ge3+ is bonded to six equivalent O2- atoms to form GeO6 octahedra that share corners with six equivalent GeO6 octahedra and faces with eight equivalent TlO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ge–O bond lengths are 1.93 Å. O2- is bonded in a distorted linear geometry to four equivalent Tl3+ and two equivalent Ge3+ atoms.

36 MATERIALS SCIENCE↗